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Showing NP-Card for Octyl 2-furoate (NP0337787)

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Record Information
Version2.0
Created at2024-09-11 12:28:31 UTC
Updated at2024-09-11 12:28:31 UTC
NP-MRD IDNP0337787
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctyl 2-furoate
DescriptionOctyl 2-furoate, also known as fema 3518, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Octyl 2-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Octyl 2-furoate is a creamy, earthy, and mushroom tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337787 (Octyl 2-furoate)


  Mrv0541 05061309582D          

 16 16  0  0  0  0            999 V2000
    6.3301    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
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3D MOL for NP0337787 (Octyl 2-furoate)

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3D SDF for NP0337787 (Octyl 2-furoate)

  Mrv0541 05061309582D          

 16 16  0  0  0  0            999 V2000
    6.3301    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCOC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

> <INCHI_KEY>
WVTHGLPXSATJHZ-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.640702659458146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl furan-2-carboxylate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.139143098666666

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6189509722198325

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
62.7518

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337787 (Octyl 2-furoate)
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PDB for NP0337787 (Octyl 2-furoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.816   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.150   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.483   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.817   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.151   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.484   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.818   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.590   4.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.560   5.961   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.152   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.820   3.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.153   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.819   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.819   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.314   3.803   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.485   5.335   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   16                                                       
CONECT   11    8   15                                                       
CONECT   12    9   13   15                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   11   12                                                       
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0337787 (Octyl 2-furoate)
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SMILES for NP0337787 (Octyl 2-furoate)
CCCCCCCCOC(=O)C1=CC=CO1
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INCHI for NP0337787 (Octyl 2-furoate)
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3
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View in JSmol
Synonyms
ValueSource
Octyl 2-furoic acidGenerator
2-Furancarboxylic acid, octyl esterHMDB
FEMA 3518HMDB
Octyl 2-furancarboxylateHMDB
Octyl furan-2-carboxylic acidGenerator
Chemical FormulaC13H20O3
Average Mass224.2961 Da
Monoisotopic Mass224.14124 Da
IUPAC Nameoctyl furan-2-carboxylate
Traditional Nameoctyl furan-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCCCCCCCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3
InChI KeyWVTHGLPXSATJHZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassFurans  
Sub ClassFuroic acid and derivatives  
Direct ParentFuroic acid esters  
Alternative Parents
Substituents
  • Furoic acid ester
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.75ALOGPS
logP4.14ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.75 m³·mol⁻¹ChemAxon
Polarizability26.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037726  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016856  
KNApSAcK IDNot Available
Chemspider ID56626  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62901  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available